################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19695 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' 1 $sample_1 . 19695 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 DC H1' H 1 5.927 . . . . . . A 1 DC H1' . 19695 1 2 . 1 1 1 1 DC H2' H 1 2.476 . . . . . . A 1 DC H2' . 19695 1 3 . 1 1 1 1 DC H2'' H 1 2.050 . . . . . . A 1 DC H2'' . 19695 1 4 . 1 1 1 1 DC H3' H 1 4.636 . . . . . . A 1 DC H3' . 19695 1 5 . 1 1 1 1 DC H4' H 1 4.091 . . . . . . A 1 DC H4' . 19695 1 6 . 1 1 1 1 DC H5 H 1 5.898 . . . . . . A 1 DC H5 . 19695 1 7 . 1 1 1 1 DC H6 H 1 7.723 . . . . . . A 1 DC H6 . 19695 1 8 . 1 1 2 2 DC H1' H 1 5.311 . . . . . . A 2 DC H1' . 19695 1 9 . 1 1 2 2 DC H2' H 1 2.369 . . . . . . A 2 DC H2' . 19695 1 10 . 1 1 2 2 DC H2'' H 1 2.142 . . . . . . A 2 DC H2'' . 19695 1 11 . 1 1 2 2 DC H3' H 1 4.638 . . . . . . A 2 DC H3' . 19695 1 12 . 1 1 2 2 DC H5 H 1 5.654 . . . . . . A 2 DC H5 . 19695 1 13 . 1 1 2 2 DC H6 H 1 7.564 . . . . . . A 2 DC H6 . 19695 1 14 . 1 1 3 3 DA H1' H 1 6.233 . . . . . . A 3 DA H1' . 19695 1 15 . 1 1 3 3 DA H2 H 1 7.686 . . . . . . A 3 DA H2 . 19695 1 16 . 1 1 3 3 DA H2' H 1 2.871 . . . . . . A 3 DA H2' . 19695 1 17 . 1 1 3 3 DA H2'' H 1 2.693 . . . . . . A 3 DA H2'' . 19695 1 18 . 1 1 3 3 DA H3' H 1 5.012 . . . . . . A 3 DA H3' . 19695 1 19 . 1 1 3 3 DA H4' H 1 4.420 . . . . . . A 3 DA H4' . 19695 1 20 . 1 1 3 3 DA H8 H 1 8.293 . . . . . . A 3 DA H8 . 19695 1 21 . 1 1 4 4 DT H1' H 1 5.835 . . . . . . A 4 DT H1' . 19695 1 22 . 1 1 4 4 DT H2' H 1 2.240 . . . . . . A 4 DT H2' . 19695 1 23 . 1 1 4 4 DT H2'' H 1 1.762 . . . . . . A 4 DT H2'' . 19695 1 24 . 1 1 4 4 DT H6 H 1 6.983 . . . . . . A 4 DT H6 . 19695 1 25 . 1 1 4 4 DT H71 H 1 1.155 . . . . . . A 4 DT H7 . 19695 1 26 . 1 1 4 4 DT H72 H 1 1.155 . . . . . . A 4 DT H7 . 19695 1 27 . 1 1 4 4 DT H73 H 1 1.155 . . . . . . A 4 DT H7 . 19695 1 28 . 1 1 5 5 DC H1' H 1 5.674 . . . . . . A 5 DC H1' . 19695 1 29 . 1 1 5 5 DC H2' H 1 2.030 . . . . . . A 5 DC H2' . 19695 1 30 . 1 1 5 5 DC H2'' H 1 1.235 . . . . . . A 5 DC H2'' . 19695 1 31 . 1 1 5 5 DC H3' H 1 4.710 . . . . . . A 5 DC H3' . 19695 1 32 . 1 1 5 5 DC H4' H 1 4.068 . . . . . . A 5 DC H4' . 19695 1 33 . 1 1 5 5 DC H5 H 1 5.225 . . . . . . A 5 DC H5 . 19695 1 34 . 1 1 5 5 DC H6 H 1 6.752 . . . . . . A 5 DC H6 . 19695 1 35 . 1 1 6 6 DG H1' H 1 6.595 . . . . . . A 6 DG H1' . 19695 1 36 . 1 1 6 6 DG H2' H 1 2.719 . . . . . . A 6 DG H2' . 19695 1 37 . 1 1 6 6 DG H2'' H 1 3.101 . . . . . . A 6 DG H2'' . 19695 1 38 . 1 1 6 6 DG H3' H 1 5.249 . . . . . . A 6 DG H3' . 19695 1 39 . 1 1 6 6 DG H4' H 1 4.549 . . . . . . A 6 DG H4' . 19695 1 40 . 1 1 6 6 DG H5' H 1 4.204 . . . . . . A 6 DG H5' . 19695 1 41 . 1 1 6 6 DG H8 H 1 8.366 . . . . . . A 6 DG H8 . 19695 1 42 . 1 1 7 7 DC H1' H 1 5.779 . . . . . . A 7 DC H1' . 19695 1 43 . 1 1 7 7 DC H2' H 1 2.591 . . . . . . A 7 DC H2' . 19695 1 44 . 1 1 7 7 DC H2'' H 1 2.406 . . . . . . A 7 DC H2'' . 19695 1 45 . 1 1 7 7 DC H3' H 1 4.617 . . . . . . A 7 DC H3' . 19695 1 46 . 1 1 7 7 DC H4' H 1 4.298 . . . . . . A 7 DC H4' . 19695 1 47 . 1 1 7 7 DC H5 H 1 5.324 . . . . . . A 7 DC H5 . 19695 1 48 . 1 1 7 7 DC H6 H 1 7.444 . . . . . . A 7 DC H6 . 19695 1 49 . 1 1 8 8 DT H1' H 1 5.830 . . . . . . A 8 DT H1' . 19695 1 50 . 1 1 8 8 DT H2' H 1 2.593 . . . . . . A 8 DT H2' . 19695 1 51 . 1 1 8 8 DT H2'' H 1 2.236 . . . . . . A 8 DT H2'' . 19695 1 52 . 1 1 8 8 DT H3' H 1 4.904 . . . . . . A 8 DT H3' . 19695 1 53 . 1 1 8 8 DT H6 H 1 7.574 . . . . . . A 8 DT H6 . 19695 1 54 . 1 1 8 8 DT H71 H 1 1.300 . . . . . . A 8 DT H7 . 19695 1 55 . 1 1 8 8 DT H72 H 1 1.300 . . . . . . A 8 DT H7 . 19695 1 56 . 1 1 8 8 DT H73 H 1 1.300 . . . . . . A 8 DT H7 . 19695 1 57 . 1 1 9 9 DA H1' H 1 6.193 . . . . . . A 9 DA H1' . 19695 1 58 . 1 1 9 9 DA H2 H 1 7.302 . . . . . . A 9 DA H2 . 19695 1 59 . 1 1 9 9 DA H2' H 1 2.839 . . . . . . A 9 DA H2' . 19695 1 60 . 1 1 9 9 DA H2'' H 1 2.642 . . . . . . A 9 DA H2'' . 19695 1 61 . 1 1 9 9 DA H3' H 1 5.016 . . . . . . A 9 DA H3' . 19695 1 62 . 1 1 9 9 DA H4' H 1 4.420 . . . . . . A 9 DA H4' . 19695 1 63 . 1 1 9 9 DA H8 H 1 8.238 . . . . . . A 9 DA H8 . 19695 1 64 . 1 1 10 10 DC H1' H 1 5.900 . . . . . . A 10 DC H1' . 19695 1 65 . 1 1 10 10 DC H2' H 1 2.433 . . . . . . A 10 DC H2' . 19695 1 66 . 1 1 10 10 DC H2'' H 1 2.055 . . . . . . A 10 DC H2'' . 19695 1 67 . 1 1 10 10 DC H3' H 1 4.752 . . . . . . A 10 DC H3' . 19695 1 68 . 1 1 10 10 DC H4' H 1 4.160 . . . . . . A 10 DC H4' . 19695 1 69 . 1 1 10 10 DC H5 H 1 5.293 . . . . . . A 10 DC H5 . 19695 1 70 . 1 1 10 10 DC H6 H 1 7.337 . . . . . . A 10 DC H6 . 19695 1 71 . 1 1 11 11 DC H1' H 1 6.181 . . . . . . A 11 DC H1' . 19695 1 72 . 1 1 11 11 DC H2' H 1 2.226 . . . . . . A 11 DC H2' . 19695 1 73 . 1 1 11 11 DC H2'' H 1 2.228 . . . . . . A 11 DC H2'' . 19695 1 74 . 1 1 11 11 DC H3' H 1 4.515 . . . . . . A 11 DC H3' . 19695 1 75 . 1 1 11 11 DC H4' H 1 4.017 . . . . . . A 11 DC H4' . 19695 1 76 . 1 1 11 11 DC H5 H 1 5.630 . . . . . . A 11 DC H5 . 19695 1 77 . 1 1 11 11 DC H6 H 1 7.577 . . . . . . A 11 DC H6 . 19695 1 78 . 2 2 1 1 DG H1' H 1 5.718 . . . . . . . 12 dG H1' . 19695 1 79 . 2 2 1 1 DG H2' H 1 2.587 . . . . . . . 12 dG H2' . 19695 1 80 . 2 2 1 1 DG H2'' H 1 2.671 . . . . . . . 12 dG H2'' . 19695 1 81 . 2 2 2 2 DG H1' H 1 5.992 . . . . . . . 13 dG H1' . 19695 1 82 . 2 2 2 2 DG H2' H 1 2.601 . . . . . . . 13 dG H2' . 19695 1 83 . 2 2 2 2 DG H2'' H 1 2.757 . . . . . . . 13 dG H2'' . 19695 1 84 . 2 2 2 2 DG H3' H 1 4.930 . . . . . . . 13 dG H3' . 19695 1 85 . 2 2 2 2 DG H4' H 1 4.094 . . . . . . . 13 dG H4' . 19695 1 86 . 2 2 2 2 DG H8 H 1 7.741 . . . . . . . 13 dG H8 . 19695 1 87 . 2 2 3 3 DT H1' H 1 5.767 . . . . . . . 14 dT H1' . 19695 1 88 . 2 2 3 3 DT H2' H 1 2.122 . . . . . . . 14 dT H2' . 19695 1 89 . 2 2 3 3 DT H2'' H 1 2.485 . . . . . . . 14 dT H2'' . 19695 1 90 . 2 2 3 3 DT H4' H 1 4.212 . . . . . . . 14 dT H4' . 19695 1 91 . 2 2 3 3 DT H6 H 1 7.210 . . . . . . . 14 dT H6 . 19695 1 92 . 2 2 3 3 DT H71 H 1 1.328 . . . . . . . 14 dT H7 . 19695 1 93 . 2 2 3 3 DT H72 H 1 1.328 . . . . . . . 14 dT H7 . 19695 1 94 . 2 2 3 3 DT H73 H 1 1.328 . . . . . . . 14 dT H7 . 19695 1 95 . 2 2 4 4 DA H1' H 1 6.129 . . . . . . . 15 dA H1' . 19695 1 96 . 2 2 4 4 DA H2 H 1 7.307 . . . . . . . 15 dA H2 . 19695 1 97 . 2 2 4 4 DA H2' H 1 2.665 . . . . . . . 15 dA H2' . 19695 1 98 . 2 2 4 4 DA H2'' H 1 2.992 . . . . . . . 15 dA H2'' . 19695 1 99 . 2 2 4 4 DA H3' H 1 5.050 . . . . . . . 15 dA H3' . 19695 1 100 . 2 2 4 4 DA H4' H 1 4.421 . . . . . . . 15 dA H4' . 19695 1 101 . 2 2 4 4 DA H8 H 1 8.051 . . . . . . . 15 dA H8 . 19695 1 102 . 2 2 5 5 DG H1' H 1 5.862 . . . . . . . 16 dG H1' . 19695 1 103 . 2 2 5 5 DG H2' H 1 2.546 . . . . . . . 16 dG H2' . 19695 1 104 . 2 2 5 5 DG H2'' H 1 2.674 . . . . . . . 16 dG H2'' . 19695 1 105 . 2 2 5 5 DG H3' H 1 5.039 . . . . . . . 16 dG H3' . 19695 1 106 . 2 2 5 5 DG H4' H 1 4.396 . . . . . . . 16 dG H4' . 19695 1 107 . 2 2 5 5 DG H8 H 1 7.373 . . . . . . . 16 dG H8 . 19695 1 108 . 2 2 6 6 DG H1' H 1 5.238 . . . . . . . 17 dG H1' . 19695 1 109 . 2 2 6 6 DG H2' H 1 2.592 . . . . . . . 17 dG H2' . 19695 1 110 . 2 2 6 6 DG H2'' H 1 2.654 . . . . . . . 17 dG H2'' . 19695 1 111 . 2 2 6 6 DG H3' H 1 4.977 . . . . . . . 17 dG H3' . 19695 1 112 . 2 2 6 6 DG H8 H 1 7.830 . . . . . . . 17 dG H8 . 19695 1 113 . 2 2 7 7 DA H1' H 1 6.221 . . . . . . . 18 dA H1' . 19695 1 114 . 2 2 7 7 DA H2' H 1 2.671 . . . . . . . 18 dA H2' . 19695 1 115 . 2 2 7 7 DA H2'' H 1 2.898 . . . . . . . 18 dA H2'' . 19695 1 116 . 2 2 7 7 DA H3' H 1 5.072 . . . . . . . 18 dA H3' . 19695 1 117 . 2 2 7 7 DA H4' H 1 4.512 . . . . . . . 18 dA H4' . 19695 1 118 . 2 2 7 7 DA H8 H 1 8.251 . . . . . . . 18 dA H8 . 19695 1 119 . 2 2 8 8 DT H1' H 1 5.577 . . . . . . . 19 dT H1' . 19695 1 120 . 2 2 8 8 DT H2' H 1 1.753 . . . . . . . 19 dT H2' . 19695 1 121 . 2 2 8 8 DT H2'' H 1 2.132 . . . . . . . 19 dT H2'' . 19695 1 122 . 2 2 8 8 DT H3' H 1 4.947 . . . . . . . 19 dT H3' . 19695 1 123 . 2 2 8 8 DT H4' H 1 4.313 . . . . . . . 19 dT H4' . 19695 1 124 . 2 2 8 8 DT H6 H 1 7.009 . . . . . . . 19 dT H6 . 19695 1 125 . 2 2 8 8 DT H71 H 1 1.387 . . . . . . . 19 dT H7 . 19695 1 126 . 2 2 8 8 DT H72 H 1 1.387 . . . . . . . 19 dT H7 . 19695 1 127 . 2 2 8 8 DT H73 H 1 1.387 . . . . . . . 19 dT H7 . 19695 1 128 . 2 2 9 9 DG H1' H 1 5.577 . . . . . . . 20 dG H1' . 19695 1 129 . 2 2 9 9 DG H2' H 1 2.617 . . . . . . . 20 dG H2' . 19695 1 130 . 2 2 9 9 DG H2'' H 1 2.657 . . . . . . . 20 dG H2'' . 19695 1 131 . 2 2 9 9 DG H8 H 1 7.779 . . . . . . . 20 dG H8 . 19695 1 132 . 2 2 10 10 DG H1' H 1 6.115 . . . . . . . 21 dG H1' . 19695 1 133 . 2 2 10 10 DG H2' H 1 2.332 . . . . . . . 21 dG H2' . 19695 1 134 . 2 2 10 10 DG H2'' H 1 2.490 . . . . . . . 21 dG H2'' . 19695 1 135 . 2 2 10 10 DG H3' H 1 4.624 . . . . . . . 21 dG H3' . 19695 1 136 . 2 2 10 10 DG H4' H 1 4.192 . . . . . . . 21 dG H4' . 19695 1 137 . 2 2 10 10 DG H8 H 1 7.774 . . . . . . . 21 dG H8 . 19695 1 138 . 3 3 1 1 2QL H1 H 1 7.676 . . . . . . A 101 2QL H1 . 19695 1 139 . 3 3 1 1 2QL H10 H 1 8.093 . . . . . . A 101 2QL H10 . 19695 1 140 . 3 3 1 1 2QL H11 H 1 5.101 . . . . . . A 101 2QL H11 . 19695 1 141 . 3 3 1 1 2QL H12 H 1 4.623 . . . . . . A 101 2QL H12 . 19695 1 142 . 3 3 1 1 2QL H13 H 1 4.547 . . . . . . A 101 2QL H13 . 19695 1 143 . 3 3 1 1 2QL H14 H 1 6.321 . . . . . . A 101 2QL H14 . 19695 1 144 . 3 3 1 1 2QL H2 H 1 7.064 . . . . . . A 101 2QL H2 . 19695 1 145 . 3 3 1 1 2QL H3 H 1 7.204 . . . . . . A 101 2QL H3 . 19695 1 146 . 3 3 1 1 2QL H4 H 1 8.200 . . . . . . A 101 2QL H4 . 19695 1 147 . 3 3 1 1 2QL H5 H 1 8.066 . . . . . . A 101 2QL H5 . 19695 1 148 . 3 3 1 1 2QL H6 H 1 6.988 . . . . . . A 101 2QL H6 . 19695 1 149 . 3 3 1 1 2QL H7 H 1 6.071 . . . . . . A 101 2QL H7 . 19695 1 150 . 3 3 1 1 2QL H8 H 1 6.515 . . . . . . A 101 2QL H8 . 19695 1 151 . 3 3 1 1 2QL H9 H 1 7.498 . . . . . . A 101 2QL H9 . 19695 1 stop_ save_